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Volume 68 
Part 1 
Pages m21-m22  
January 2012  

Received 28 November 2011
Accepted 1 December 2011
Online 7 December 2011

Key indicators
Single-crystal X-ray study
T = 294 K
Mean [sigma](C-C) = 0.006 Å
Disorder in solvent or counterion
R = 0.028
wR = 0.081
Data-to-parameter ratio = 15.1
Details
Open access

Poly[[hexaaqua([mu]2-oxalato-[kappa]4O1,O2:O1',O2')bis([mu]3-pyridine-2,4-dicarboxylato-[kappa]4N,O1:O1':O4)dicerium(III)] monohydrate]

aDepartment of Biotechnology, Yuanpei University, HsinChu 30015, Taiwan, and bDepartment of General Education Center, Yuanpei University, HsinChu 30015, Taiwan
Correspondence e-mail: lush@mail.ypu.edu.tw

In the polymeric title compound, {[Ce2(C7H3NO4)2(C2O4)(H2O)6]·H2O}n, the Ce3+ cation is nine-coordinated in a distorted CeNO8 tricapped trigonal-prismatic geometry, formed by three pyridine-2,4-dicarboxylate anions, one oxalate anion and three water molecules. The mid-point of the oxalate anion is located on an inversion center. The oxalate and pyridine-2,4-dicarboxylate anions bridge the Ce3+ cations, forming a two-dimensional polymeric complex parallel to (010). Intermolecular classical O-H...O hydrogen bonding and weak C-H...O hydrogen bonding are present in the crystal structure and [pi]-[pi] stacking [centroid-centroid distance = 3.558 (2) Å] is observed between parallel pyridine rings of adjacent molecules. The uncoordinated water molecule shows an occupancy of 0.5.

Related literature

For the isotypic La3+ complex, see: Shen & Lush (2011[Shen, F. M. & Lush, S. F. (2011). Acta Cryst. E67, m1731-m1732.]). For related pyridine-2,4-dicarboxylate complexes, see: Aghabozorg et al. (2011[Aghabozorg, H., Jafarbak, F., Mirzaei, M. & Notash, B. (2011). Acta Cryst. E67, m435-m436.]); Li et al. (2007[Li, X.-M., Niu, Y.-L., Wang, Q.-W. & Liu, B. (2007). Acta Cryst. E63, m487-m488.]); Wang et al. (2009[Wang, G.-H., Li, Z.-G., Jia, H.-Q., Hu, N.-H. & Xu, J.-W. (2009). Acta Cryst. E65, m1568-m1569.]).

[Scheme 1]

Experimental

Crystal data
  • [Ce2(C7H3NO4)2(C2O4)(H2O)6]·H2O

  • Mr = 824.58

  • Triclinic, [P \overline 1]

  • a = 6.4160 (5) Å

  • b = 6.6486 (6) Å

  • c = 13.9920 (12) Å

  • [alpha] = 89.917 (1)°

  • [beta] = 85.588 (1)°

  • [gamma] = 73.676 (1)°

  • V = 570.98 (8) Å3

  • Z = 1

  • Mo K[alpha] radiation

  • [mu] = 4.04 mm-1

  • T = 294 K

  • 0.30 × 0.10 × 0.10 mm

Data collection
  • Bruker SMART 1000 CCD area-detector diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2001[Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]) Tmin = 0.639, Tmax = 0.937

  • 6072 measured reflections

  • 2664 independent reflections

  • 2416 reflections with I > 2[sigma](I)

  • Rint = 0.030

Refinement
  • R[F2 > 2[sigma](F2)] = 0.028

  • wR(F2) = 0.081

  • S = 1.10

  • 2664 reflections

  • 177 parameters

  • H-atom parameters constrained

  • [Delta][rho]max = 2.75 e Å-3

  • [Delta][rho]min = -2.70 e Å-3

Table 1
Selected bond lengths (Å)

Ce-N1 2.684 (3)
Ce-O1i 2.409 (4)
Ce-O3ii 2.505 (3)
Ce-O4 2.511 (3)
Ce-O5 2.508 (3)
Ce-O6iii 2.515 (3)
Ce-O7 2.568 (5)
Ce-O8 2.515 (4)
Ce-O9 2.582 (5)
Symmetry codes: (i) -x+1, -y+1, -z+1; (ii) x-1, y, z; (iii) -x+1, -y+1, -z+2.

Table 2
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O7-H7A...O4ii 0.86 2.03 2.879 (6) 171
O7-H7B...O10iv 0.83 1.84 2.569 (10) 146
O8-H8A...O6v 0.92 2.00 2.910 (5) 170
O8-H8B...O2vi 0.86 1.84 2.655 (6) 159
O9-H9A...O6v 0.99 2.01 2.987 (6) 169
O9-H9B...O10 0.84 1.93 2.440 (10) 118
O10-H10A...O5ii 0.84 2.12 2.844 (9) 143
O10-H10A...O8ii 0.84 2.39 2.913 (10) 121
O10-H10B...O9vii 0.94 1.63 2.501 (11) 153
C5-H5A...O3ii 0.93 2.46 3.131 (5) 129
Symmetry codes: (ii) x-1, y, z; (iv) x, y+1, z; (v) -x+1, -y, -z+2; (vi) -x+2, -y, -z+1; (vii) -x, -y, -z+2.

Data collection: SMART (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); cell refinement: SAINT (Bruker, 2007[Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: PLATON.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5400 ).


Acknowledgements

This work was supported financially by Yuanpei University, Taiwan.

References

Aghabozorg, H., Jafarbak, F., Mirzaei, M. & Notash, B. (2011). Acta Cryst. E67, m435-m436.  [CSD] [CrossRef] [details]
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA.
Li, X.-M., Niu, Y.-L., Wang, Q.-W. & Liu, B. (2007). Acta Cryst. E63, m487-m488.  [CSD] [CrossRef] [details]
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Shen, F. M. & Lush, S. F. (2011). Acta Cryst. E67, m1731-m1732.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]
Wang, G.-H., Li, Z.-G., Jia, H.-Q., Hu, N.-H. & Xu, J.-W. (2009). Acta Cryst. E65, m1568-m1569.  [CSD] [CrossRef] [details]


Acta Cryst (2012). E68, m21-m22   [ doi:10.1107/S1600536811051956 ]

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